2-(2-chloro-4-fluorophenoxymethyl)-N-(1-propylcyclopropyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 591271
• 分子式: C17H18ClFN2O3
• 平均质量: 352.7878232
• 单一同位素质量: 352.09899835
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN2O3/c1-2-5-17(6-7-17)21-16(22)13-9-24-15(20-13)10-23-14-4-3-11(19)8-12(14)18/h3-4,8-9H,2,5-7,10H2,1H3,(H,21,22)
• InChIKey: HYNGHYUXSQUPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-(1-propylcyclopropyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-(1-propylcyclopropyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-(1-propylcyclopropyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.460927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.475251
• LogD (pH = 7.4): 3.4752476
• Log P: 3.475251
• 摩尔折射率: 86.7689 cm^3
• 极化性: 33.27139 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.7
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7